Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23681
- Core Entity Id
- 29508
- Source Entity Count
- 1
- Preferred Name
- Kaurenoic acid
- Name En
- Pubchem Id
- 137705706
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- NIKHGUQULKYIGE-OTCXFQBHSA-N
- Inchi
- InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O
- Cas Id
- 6730-83-2
- Ob Score
- 59.5150
- Mol Logp
- 5.0401
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaurenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(- )-kaur-16-en-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-kaur-16-en-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-kaur-16-en-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaurenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaurenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaurenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kaurenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6730-83-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6730-83-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:15417
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:15417
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ent-kaurenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ent-kaurenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-18-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-en-18-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-18-oic acid, (4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaur-16-en-18-oic acid, (4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kauren-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kauren-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaurenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaurenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaurenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaurenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 339145
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 339145
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-Kaur-16-en-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-Kaur-16-en-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(- )-kaur-16-en-19-oic acid(-)-kaur-16-en-19-oic acid6730-83-2CHEBI:15417Ent-kaurenoic acidKaur-16-en-18-oic acidKaur-16-en-18-oic acid, (4alpha)-Kauren-19-oic acidKaurenic acidNSC 339145ent-Kaur-16-en-19-oic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
6730-83-2
Herb
HBIN032111HBIN032118
Npass
NPC244708
Tcmid
2328639200
Tcmsp
MOL013110
Sym Map
SMIT13807
Tcm Id
202503192
Pub Chem
1377057063034087433869469655599977357306292529179
Tcmbank
TCMBANKIN060125
Etcm Ingredient
kaurenoic acid
Itcmdb Generated
ITX-INGREDIENT-4BA76FB06C32
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
Mol Wt
302.458
Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
Mol Log P
5.040100000000004
Version
v1,v2
In Ch Ikey
NIKHGUQULKYIGE-OTCXFQBHSA-N
Ob Score
59.51559.51548859.51548814
Suppress
0
Num Hdonors
1
Drug Likeness
0.689
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O
Molecule Weight
302.5
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
Herb Alias Names
Kaurenoic acidEnt-kaurenoic acid6730-83-2Kauren-19-oic acidKaurenic acidKaur-16-en-18-oic acidCHEBI:15417NSC 339145Kaur-16-en-18-oic acid, (4alpha)-ent-Kaur-16-en-19-oic acid
Molecular Weight
302.220
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.791
Quantitative Estimate Of Drug Likeness（Qed）
0.689